The Geometry of Niggli Reduction I: The Boundary Polytopes of the Niggli Cone

Correct identification of the Bravais lattice of a crystal is an important step in structure solution. Niggli reduction is a commonly used technique. We investigate the boundary polytopes of the Niggli-reduced cone in the six-dimensional space G6 by algebraic analysis and organized random probing of regions near 1- through 8-fold boundary polytope intersections. We limit consideration of boundary polytopes to those avoiding the mathematically interesting but crystallographically impossible cases of 0 length cell edges. Combinations of boundary polytopes without a valid intersection in the closure of the Niggli cone or with an intersection that would force a cell edge to 0 or without neighboring probe points are eliminated. 216 boundary polytopes are found: 15 5-D boundary polytopes of the full G6 Niggli cone, 53 4-D boundary polytopes resulting from intersections of pairs of the 15 5-D boundary polytopes, 79 3-D boundary polytopes resulting from 2-fold, 3-fold and 4-fold intersections of the 15 5-D boundary polytopes, 55 2-D boundary polytopes resulting from 2-fold, 3-fold, 4-fold and higher intersections of the 15 5-D boundary polytopes, 14 1-D boundary polytopes resulting from 3-fold and higher intersections of the 15 5-D boundary polytopes. All primitive lattice types can be represented as combinations of the 15 5-D boundary polytopes. All non-primitive lattice types can be represented as combinations of the 15 5-D boundary polytopes and of the 7 special-position subspaces of the 5-D boundary polytopes. This study provides a new, simpler and arguably more intuitive basis set for the classification of lattice characters and helps to illuminate some of the complexities in Bravais lattice identification. The classification is intended to help in organizing database searches and in understanding which lattice symmetries are "close" to a given experimentally determined cell

Ehrhart f*-coefficients of polytopal complexes are non-negative integers

The Ehrhart polynomial $L_P$ of an integral polytope $P$ counts the number of integer points in integral dilates of $P$. Ehrhart polynomials of polytopes are often described in terms of their Ehrhart $h^*$-vector (aka Ehrhart $\delta$-vector), which is the vector of coefficients of $L_P$ with respect to a certain binomial basis and which coincides with the $h$-vector of a regular unimodular triangulation of $P$ (if one exists). One important result by Stanley about $h^*$-vectors of polytopes is that their entries are always non-negative. However, recent combinatorial applications of Ehrhart theory give rise to polytopal complexes with $h^*$-vectors that have negative entries. In this article we introduce the Ehrhart $f^*$-vector of polytopes or, more generally, of polytopal complexes $K$. These are again coefficient vectors of $L_K$ with respect to a certain binomial basis of the space of polynomials and they have the property that the $f^*$-vector of a unimodular simplicial complex coincides with its $f$-vector. The main result of this article is a counting interpretation for the $f^*$-coefficients which implies that $f^*$-coefficients of integral polytopal complexes are always non-negative integers. This holds even if the polytopal complex does not have a unimodular triangulation and if its $h^*$-vector does have negative entries. Our main technical tool is a new partition of the set of lattice points in a simplicial cone into discrete cones. Further results include a complete characterization of Ehrhart polynomials of integral partial polytopal complexes and a non-negativity theorem for the $f^*$-vectors of rational polytopal complexes.Comment: 19 pages, 1 figur

Labelled tree graphs, Feynman diagrams and disk integrals

In this note, we introduce and study a new class of "half integrands" in Cachazo-He-Yuan (CHY) formula, which naturally generalize the so-called Parke-Taylor factors; these are dubbed Cayley functions as each of them corresponds to a labelled tree graph. The CHY formula with a Cayley function squared gives a sum of Feynman diagrams, and we represent it by a combinatoric polytope whose vertices correspond to Feynman diagrams. We provide a simple graphic rule to derive the polytope from a labelled tree graph, and classify such polytopes ranging from the associahedron to the permutohedron. Furthermore, we study the linear space of such half integrands and find (1) a nice formula reducing any Cayley function to a sum of Parke-Taylor factors in the Kleiss-Kuijf basis (2) a set of Cayley functions as a new basis of the space; each element has the remarkable property that its CHY formula with a given Parke-Taylor factor gives either a single Feynman diagram or zero. We also briefly discuss applications of Cayley functions and the new basis in certain disk integrals of superstring theory.Comment: 30+8 pages, many figures;typos fixe